1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene

C14H12BrNO3 — CID 163353839

IUPAC1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene
SMILESCc1c(Br)ccc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C14H12BrNO3/c1-10-12(15)7-8-13(16(17)18)14(10)19-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyIATDHSYKZSZHCM-UHFFFAOYSA-N
MW322.16 g/mol
LogP4.24
Rot. Bonds4

About 1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene

1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene (PubChem CID 163353839) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene.

Molecular Properties

Compound Name1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene
PubChem CID163353839
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene
SMILESCc1c(Br)ccc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C14H12BrNO3/c1-10-12(15)7-8-13(16(17)18)14(10)19-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyIATDHSYKZSZHCM-UHFFFAOYSA-N
XLogP4.24
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
4-bromo-2-nitro-3-phenylmethoxybenzoic acid
CID 163304371
2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene
CID 115558024
3-nitro-2-phenylmethoxybenzamide
CID 18551383
1,5-difluoro-3-nitro-2-phenylmethoxybenzene
CID 68842689
1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557958
1-bromo-2-[(2-bromophenyl)methoxy]-3-nitrobenzene
CID 81499450
5-chloro-3-nitro-2-phenylmethoxyphenol;ethane
CID 143239378
1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 115557951
1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene
CID 10743231
1-bromo-3-iodo-2-methyl-4-phenylmethoxybenzene
CID 134498356
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene?
The IUPAC name of 1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene (CID 163353839) is 1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene.
What is the SMILES notation for 1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene?
The canonical SMILES for 1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene is Cc1c(Br)ccc([N+](=O)[O-])c1OCc1ccccc1.
What is the InChIKey of 1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene?
The InChIKey is IATDHSYKZSZHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-10-12(15)7-8-13(16(17)18)14(10)19-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of 1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene?
1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene has a molecular weight of 322.16 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene is sourced from PubChem (CID 163353839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).